472967-95-6

Basic information

• Product Name: (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
• Synonyms: (3S,5S)-Atorvastatin Acetonide tert-Butyl Ester;(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
• CAS NO: 472967-95-6
• Molecular Formula: C₄₀H₄₇FN₂O₅
• Molecular Weight: 654.81
• Product Categories: Chiral Reagents;Heterocycles;Intermediates
• Mol File: 472967-95-6.mol
• Article Data: 2

Chemical Properties

• Melting Point: 52-55°C
• Boiling Point: 678.035 °C at 760 mmHg
• Flash Point: 363.863 °C
• Appearance: Pale yellow solid
• Density: 1.15 g/cm³
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.569
• Storage Temp.: -20°C Freezer
• Solubility: Chloroform (Slightly), Ethyl Acetate, Methanol (Slightly)
• CAS DataBase Reference: (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester(CAS DataBase Reference)
• NIST Chemistry Reference: (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester(472967-95-6)
• EPA Substance Registry System: (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester(472967-95-6)

Safety Data

• Hazardous Substances Data: 472967-95-6(Hazardous Substances Data)

Usage

Description

(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester is a complex organic molecule with a pale yellow solid appearance. It is characterized by its intricate chemical structure, which includes fluorophenyl, phenyl, and pyrrol groups, as well as a 1,3-dioxane ring and an ester functional group.

Uses

Used in Pharmaceutical Industry:
(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester is used as an intermediate for the preparation of (3S,5S)-Atorvastatin, a widely prescribed drug for lowering cholesterol levels and reducing the risk of cardiovascular diseases. Its complex structure and specific functional groups make it a valuable component in the synthesis of this medication.
Chemical Properties:
As a pale yellow solid, (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester exhibits properties typical of organic compounds, including the potential for chemical reactions and interactions with other molecules. Its specific chemical properties, such as solubility, reactivity, and stability, are determined by its molecular structure and functional groups.

InChI:InChI=1/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m0/s1

Upstream product

• 947586-93-8 tert-butyl (4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate 
• 125971-96-2 2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide 
• 563-80-4 3-methyl-butan-2-one 
• 125971-57-5 4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide 
• 124401-38-3 4-methyl-3-oxo-N-phenylpentanamide 
• 42558-54-3 Methyl 4-methyl-3-oxopentanoate 

Downstream Products

• 501121-34-2 (-)-Atorvastatin 
• 134523-01-6 atorvastatin sodium 

Relevant articles and documents

Preparation method of atorvastatin calcium

The invention belongs to the technical field of medicine preparation and particularly relates to a patent application about a novel preparation method of atorvastatin calcium. The method includes steps of preparing intermediates including: 2-methyl-3-carbonyl-methyl pentanoate, 2-methyl-3,5-dicarbonyl-5-anilino-butane, 4-methyl-3-oxo-N-phenyl-2-benzylidene pentanamide, 4-(4-fluorophenyl)-2-(2-methylpropionyl)-4-oxo-N-beta-diphenyl butyrylamide. The preparation method employs cheap and easy-to-obtained raw materials, has simple reactions and operations, and has great industrial application prospect. In conclusion, the preparation method has high reaction efficiency and product yield, is good in repeatability, is suitable for industrial production and has great application value and promotion and application significance.